2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene

C11H10ClNO2 — CID 117321037

IUPAC2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-10-5-8(6-13-7-14)1-4-11(10)15-9-2-3-9/h1,4-5,9H,2-3,6H2
InChIKeyDYXBEUNJCBKWAW-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.72
Rot. Bonds4

About 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene

2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene (PubChem CID 117321037) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
PubChem CID117321037
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-10-5-8(6-13-7-14)1-4-11(10)15-9-2-3-9/h1,4-5,9H,2-3,6H2
InChIKeyDYXBEUNJCBKWAW-UHFFFAOYSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412381
4-(bromomethyl)-2-chloro-1-(4-ethylcyclohexyl)oxybenzene
CID 64748536
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
N-[[3-chloro-4-(4-ethylcyclohexyl)oxyphenyl]methyl]cyclopropanamine
CID 64748077
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
4-[(3-chloro-4-cyclopentyloxyphenyl)methyl]piperidine
CID 117474203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene?
The IUPAC name of 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene (CID 117321037) is 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene?
The canonical SMILES for 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene is O=C=NCc1ccc(OC2CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene?
The InChIKey is DYXBEUNJCBKWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-10-5-8(6-13-7-14)1-4-11(10)15-9-2-3-9/h1,4-5,9H,2-3,6H2.
What are the key properties of 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene?
2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene has a molecular weight of 223.66 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 117321037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).